5,7-dihydroxy-6-{4-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase编号: 306158
• 分子式: C31H22O10
• 平均质量: 554.50038
• 单一同位素质量: 554.1212969
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)Oc1c(cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)O)O)OC
• Canonical SMILES: COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)Oc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
• InChI: InChI=1S/C31H22O10/c1-38-19-10-20(33)28-21(34)12-24(40-26(28)11-19)16-4-8-18(9-5-16)39-31-23(36)14-27-29(30(31)37)22(35)13-25(41-27)15-2-6-17(32)7-3-15/h2-11,13-14,24,32-33,36-37H,12H2,1H3/t24-/m0/s1
• InChIKey: SSJWPARBQGKWCX-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-6-{4-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-6-{4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenoxy}-2-(4-hydroxyphenyl)chromen-4-one
• 别名: BBP02906

理论计算性质

• Acid pKa: 4.672148
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 4.6037827
• LogD (pH = 7.4): 2.4731784
• Log P: 5.518298
• 摩尔折射率: 146.8879 cm^3
• 极化性: 55.708805 Å^3
• 极化表面积: 151.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder